MassBank-data/Metabolon/MSBNK-Metabolon-MT000039.txt at main · MassBank/MassBank-data

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ACCESSION: MSBNK-Metabolon-MT000039

RECORD_TITLE: Isoleucine; LC-ESI-IT; MS2; m/z: 132.1; [M+H]+

DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)

AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.

LICENSE: CC BY-NC-ND

CH$NAME: Isoleucine

CH$COMPOUND_CLASS: Natural Product; Amino acids

CH$FORMULA: C6H13NO2

CH$EXACT_MASS: 131.09463

CH$SMILES: CCC(C)C(N)C(O)=O

CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

CH$LINK: CAS 73-32-5

CH$LINK: HMDB HMDB00172

CH$LINK: KEGG C00407

CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan

AC$INSTRUMENT_TYPE: LC-ESI-IT

AC$MASS_SPECTROMETRY: MS_TYPE MS2

AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 132.1

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-9000000000-e3563316bf8abf9b350e

PK$NUM_PEAK: 3

PK$PEAK: m/z int. rel.int.

86.0 100.0 999

87.1 0.3 3

89.1 0.1 1

//

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